MMsINC Database Search


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MMsINC code: MMs00758910

Type: Tautomer
Formula: C₁₄H₁₂O₂S

SMILES:

s1cccc1\C=C/C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C14H12O2S/c1-16-12-6-4-11(5-7-12)14(15)9-8-13-3-2-10-17-13/h2-10H,1H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.443 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -3.82056	SlogP: 3.6528	Reactive groups: 1

Topological Properties
Globularity: 0.0201397	Sterimol/B1: 2.80074	Sterimol/B2: 3.33154	Sterimol/B3: 4.11141
Sterimol/B4: 4.34444	Sterimol/L: 15.9004

Surface and Volume Properties
Accessible surface: 462.257	Positive charged surface: 258.672	Negative charged surface: 203.585	Volume: 231.875
Hydrophobic surface: 437.611	Hydrophilic surface: 24.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00758909
CHEMBRIDGE-ZINC04010693